Fig. 6From: Classification of substances by health hazard using deep neural networks and molecular electron densitiesElectronegativity regions for three molecules from the test set for the CompFood dataset along with their corresponding predicted segmentation using the modified 3D-UNet pipeline. The SMILES strings for the three molecules are CCCCCCS, Cc1cccnc1 and COc1c(oc2cc3OC(=O)C=Cc3cc12)C(C)C respectivelyBack to article page